6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C29H29F3N8O — CID 148708667

About 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 148708667) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 148708667
• Molecular Formula: C29H29F3N8O
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.24
• IUPAC Name: 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC(C)(C)C)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C29H29F3N8O/c1-5-39-15-21(29(30,31)32)37-25(39)19-8-6-17(7-9-19)14-40-26-20(13-36-40)12-33-24(38-26)22-23(18-10-11-18)34-16-35-27(22)41-28(2,3)4/h6-9,12-13,15-16,18H,5,10-11,14H2,1-4H3
• InChIKey: NWUBFUWVUWCFRR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?

The IUPAC name of 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 148708667) is 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

What is the SMILES notation for 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC(C)(C)C)ncnc4C4CC4)nc32)cc1.

What is the InChIKey of 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?

The InChIKey is NWUBFUWVUWCFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-5-39-15-21(29(30,31)32)37-25(39)19-8-6-17(7-9-19)14-40-26-20(13-36-40)12-33-24(38-26)22-23(18-10-11-18)34-16-35-27(22)41-28(2,3)4/h6-9,12-13,15-16,18H,5,10-11,14H2,1-4H3.

What are the key properties of 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?

6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 562.60 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-cyclopropyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 148708667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).